[2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone

C24H21FN6O2 — CID 170441892

About [2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone

[2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone (PubChem CID 170441892) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is [2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone.

Molecular Properties

• Compound Name: [2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone
• PubChem CID: 170441892
• Molecular Formula: C24H21FN6O2
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.17
• IUPAC Name: [2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone
• SMILES: C=C1C[C@H]2CN(C(=O)c3c(F)cccc3-n3nccn3)[C@H](c3nc4ccc(OC)cc4[nH]3)[C@@H]12
• InChI: InChI=1S/C24H21FN6O2/c1-13-10-14-12-30(24(32)21-16(25)4-3-5-19(21)31-26-8-9-27-31)22(20(13)14)23-28-17-7-6-15(33-2)11-18(17)29-23/h3-9,11,14,20,22H,1,10,12H2,2H3,(H,28,29)/t14-,20-,22-/m0/s1
• InChIKey: YCYYLWIQRFEXMF-FSJXIACGSA-N
• XLogP: 3.68
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone?

The IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone (CID 170441892) is [2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone.

What is the SMILES notation for [2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone?

The canonical SMILES for [2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone is C=C1C[C@H]2CN(C(=O)c3c(F)cccc3-n3nccn3)[C@H](c3nc4ccc(OC)cc4[nH]3)[C@@H]12.

What is the InChIKey of [2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone?

The InChIKey is YCYYLWIQRFEXMF-FSJXIACGSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-13-10-14-12-30(24(32)21-16(25)4-3-5-19(21)31-26-8-9-27-31)22(20(13)14)23-28-17-7-6-15(33-2)11-18(17)29-23/h3-9,11,14,20,22H,1,10,12H2,2H3,(H,28,29)/t14-,20-,22-/m0/s1.

What are the key properties of [2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone?

[2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone has a molecular weight of 444.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone is sourced from PubChem (CID 170441892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).